2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

C31H36FN9O5 — CID 118980056

IUPAC2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1cc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1
InChIInChI=1S/C31H36FN9O5/c1-19-10-22(13-34-29(19)40-8-6-39(7-9-40)23-16-45-17-23)37-31-36-18-35-28(38-31)20-2-3-26(21(11-20)12-33)46-27-4-5-41(14-24(27)32)30(44)25(43)15-42/h2-3,10-11,13,18,23-25,27,42-43H,4-9,14-17H2,1H3,(H,35,36,37,38)/t24-,25+,27?/m1/s1
InChIKeySDJZXXAGAUAGTD-SDVJBAMBSA-N
MW633.69 g/mol
LogP1.05
Rot. Bonds9

About 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980056) has the molecular formula C31H36FN9O5 and a molecular weight of 633.69 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118980056
Molecular FormulaC31H36FN9O5
Molecular Weight633.69 g/mol
Exact Mass633.28
IUPAC Name2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1cc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1
InChIInChI=1S/C31H36FN9O5/c1-19-10-22(13-34-29(19)40-8-6-39(7-9-40)23-16-45-17-23)37-31-36-18-35-28(38-31)20-2-3-26(21(11-20)12-33)46-27-4-5-41(14-24(27)32)30(44)25(43)15-42/h2-3,10-11,13,18,23-25,27,42-43H,4-9,14-17H2,1H3,(H,35,36,37,38)/t24-,25+,27?/m1/s1
InChIKeySDJZXXAGAUAGTD-SDVJBAMBSA-N
XLogP1.05
TPSA173.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980056) is 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is Cc1cc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is SDJZXXAGAUAGTD-SDVJBAMBSA-N. The full InChI is InChI=1S/C31H36FN9O5/c1-19-10-22(13-34-29(19)40-8-6-39(7-9-40)23-16-45-17-23)37-31-36-18-35-28(38-31)20-2-3-26(21(11-20)12-33)46-27-4-5-41(14-24(27)32)30(44)25(43)15-42/h2-3,10-11,13,18,23-25,27,42-43H,4-9,14-17H2,1H3,(H,35,36,37,38)/t24-,25+,27?/m1/s1.
What are the key properties of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 633.69 g/mol, XLogP of 1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118980056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).